3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde

C74H116N4O2S4Se — CID 159063064

About 3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde

3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde (PubChem CID 159063064) has the molecular formula C74H116N4O2S4Se and a molecular weight of 1301.00 g/mol. Its IUPAC name is 3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde.

Molecular Properties

• Compound Name: 3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde
• PubChem CID: 159063064
• Molecular Formula: C74H116N4O2S4Se
• Molecular Weight: 1301.00 g/mol
• Exact Mass: 1300.71
• IUPAC Name: 3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde
• SMILES: CCCCCCCCCCCc1c(C=O)sc2c1sc1c3c4n[se]nc4c4c5sc6c(CCCCCCCCCCC)c(OC)sc6c5n(CC(CCCCCC)CCCCCCCC)c4c3n(CC(CCCCCC)CCCCCCCC)c21
• InChI: InChI=1S/C74H116N4O2S4Se/c1-8-14-20-26-30-32-34-38-44-50-57-59(54-79)81-72-66-70(82-68(57)72)60-62-63(76-85-75-62)61-65(64(60)77(66)52-55(46-40-24-18-12-5)48-42-36-28-22-16-10-3)78(53-56(47-41-25-19-13-6)49-43-37-29-23-17-11-4)67-71(61)83-69-58(74(80-7)84-73(67)69)51-45-39-35-33-31-27-21-15-9-2/h54-56H,8-53H2,1-7H3
• InChIKey: FMVIZRCTYNHJBK-UHFFFAOYSA-N
• XLogP: 26.10
• TPSA: 61.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 50
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1301.00
LogP ≤ 5	26.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde?

The IUPAC name of 3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde (CID 159063064) is 3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde.

What is the SMILES notation for 3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde?

The canonical SMILES for 3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde is CCCCCCCCCCCc1c(C=O)sc2c1sc1c3c4n[se]nc4c4c5sc6c(CCCCCCCCCCC)c(OC)sc6c5n(CC(CCCCCC)CCCCCCCC)c4c3n(CC(CCCCCC)CCCCCCCC)c21.

What is the InChIKey of 3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde?

The InChIKey is FMVIZRCTYNHJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H116N4O2S4Se/c1-8-14-20-26-30-32-34-38-44-50-57-59(54-79)81-72-66-70(82-68(57)72)60-62-63(76-85-75-62)61-65(64(60)77(66)52-55(46-40-24-18-12-5)48-42-36-28-22-16-10-3)78(53-56(47-41-25-19-13-6)49-43-37-29-23-17-11-4)67-71(61)83-69-58(74(80-7)84-73(67)69)51-45-39-35-33-31-27-21-15-9-2/h54-56H,8-53H2,1-7H3.

What are the key properties of 3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde?

3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde has a molecular weight of 1301.00 g/mol, XLogP of 26.10, 50 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,27-bis(2-hexyldecyl)-23-methoxy-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7-carbaldehyde is sourced from PubChem (CID 159063064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).